4-[5-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid

C18H19N3O3 — CID 124983560

IUPAC4-[5-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
SMILESCC(=O)N1CC[C@@H](Cc2cnc(-c3ccc(C(=O)O)cc3)cn2)C1
InChIInChI=1S/C18H19N3O3/c1-12(22)21-7-6-13(11-21)8-16-9-20-17(10-19-16)14-2-4-15(5-3-14)18(23)24/h2-5,9-10,13H,6-8,11H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyNETHYHXMSOGVJC-ZDUSSCGKSA-N
MW325.37 g/mol
LogP2.25
Rot. Bonds4

About 4-[5-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid

4-[5-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid (PubChem CID 124983560) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-[5-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
PubChem CID124983560
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name4-[5-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
SMILESCC(=O)N1CC[C@@H](Cc2cnc(-c3ccc(C(=O)O)cc3)cn2)C1
InChIInChI=1S/C18H19N3O3/c1-12(22)21-7-6-13(11-21)8-16-9-20-17(10-19-16)14-2-4-15(5-3-14)18(23)24/h2-5,9-10,13H,6-8,11H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyNETHYHXMSOGVJC-ZDUSSCGKSA-N
XLogP2.25
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[5-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid (CID 124983560) is 4-[5-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid is CC(=O)N1CC[C@@H](Cc2cnc(-c3ccc(C(=O)O)cc3)cn2)C1.
What is the InChIKey of 4-[5-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The InChIKey is NETHYHXMSOGVJC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-12(22)21-7-6-13(11-21)8-16-9-20-17(10-19-16)14-2-4-15(5-3-14)18(23)24/h2-5,9-10,13H,6-8,11H2,1H3,(H,23,24)/t13-/m0/s1.
What are the key properties of 4-[5-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
4-[5-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid has a molecular weight of 325.37 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 124983560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).